(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one

C17H27NO2Si — CID 87213583

IUPAC(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one
SMILESC=C=CC(=C=C)[C@H]1NC(=O)[C@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H27NO2Si/c1-9-11-13(10-2)15-14(16(19)18-15)12(3)20-21(7,8)17(4,5)6/h11-12,14-15H,1-2H2,3-8H3,(H,18,19)/t12-,14+,15-/m1/s1
InChIKeyPAPILTBHACZJPA-VHDGCEQUSA-N
MW305.49 g/mol
LogP3.56
Rot. Bonds5

About (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one

(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one (PubChem CID 87213583) has the molecular formula C17H27NO2Si and a molecular weight of 305.49 g/mol. Its IUPAC name is (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one
PubChem CID87213583
Molecular FormulaC17H27NO2Si
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one
SMILESC=C=CC(=C=C)[C@H]1NC(=O)[C@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H27NO2Si/c1-9-11-13(10-2)15-14(16(19)18-15)12(3)20-21(7,8)17(4,5)6/h11-12,14-15H,1-2H2,3-8H3,(H,18,19)/t12-,14+,15-/m1/s1
InChIKeyPAPILTBHACZJPA-VHDGCEQUSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one (CID 87213583) is (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one is C=C=CC(=C=C)[C@H]1NC(=O)[C@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one?
The InChIKey is PAPILTBHACZJPA-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H27NO2Si/c1-9-11-13(10-2)15-14(16(19)18-15)12(3)20-21(7,8)17(4,5)6/h11-12,14-15H,1-2H2,3-8H3,(H,18,19)/t12-,14+,15-/m1/s1.
What are the key properties of (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one?
(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one has a molecular weight of 305.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one is sourced from PubChem (CID 87213583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).